--- trunk/src/applications/dump2Xyz/Dump2XYZCmd.c 2005/03/09 17:30:29 413 +++ trunk/src/applications/dump2Xyz/Dump2XYZCmd.c 2005/05/26 22:45:00 543 @@ -1,7 +1,7 @@ /* File autogenerated by gengetopt version 2.11 generated with the following command: - /home/maul/gezelter/tim/bin/gengetopt -F Dump2XYZCmd + /home/maul/gezelter/tim/bin/gengetopt -i Dump2XYZ.ggo -F Dump2XYZCmd The developers of gengetopt consider the fixed text that goes in all gengetopt output files to be in the public domain: @@ -45,7 +45,8 @@ cmdline_parser_print_help (void) printf(" -z, --zconstraint replace the atom types of zconstraint \n molecules (default=off)\n"); printf(" -r, --rigidbody add a pseudo COM atom to rigidbody \n (default=off)\n"); printf(" -t, --watertype replace the atom type of water model \n (default=on)\n"); - printf(" -s, --selection=selection script general selection syntax(now only support \n select atoms within a specified range)\n"); + printf(" -b, --basetype using base atom type (default=off)\n"); + printf(" -s, --selection=selection script general selection syntax\n"); printf(" --originsele=selection script select origin\n"); printf(" --refsele=selection script select reference\n"); printf(" --repeatX=INT The number of images to repeat in the x \n direction (default=`0')\n"); @@ -84,6 +85,7 @@ cmdline_parser (int argc, char * const *argv, struct g args_info->zconstraint_given = 0 ; args_info->rigidbody_given = 0 ; args_info->watertype_given = 0 ; + args_info->basetype_given = 0 ; args_info->selection_given = 0 ; args_info->originsele_given = 0 ; args_info->refsele_given = 0 ; @@ -99,6 +101,7 @@ cmdline_parser (int argc, char * const *argv, struct g args_info->zconstraint_flag = 0;\ args_info->rigidbody_flag = 0;\ args_info->watertype_flag = 1;\ + args_info->basetype_flag = 0;\ args_info->selection_arg = NULL; \ args_info->originsele_arg = NULL; \ args_info->refsele_arg = NULL; \ @@ -130,6 +133,7 @@ cmdline_parser (int argc, char * const *argv, struct g { "zconstraint", 0, NULL, 'z' }, { "rigidbody", 0, NULL, 'r' }, { "watertype", 0, NULL, 't' }, + { "basetype", 0, NULL, 'b' }, { "selection", 1, NULL, 's' }, { "originsele", 1, NULL, 0 }, { "refsele", 1, NULL, 0 }, @@ -140,7 +144,7 @@ cmdline_parser (int argc, char * const *argv, struct g }; stop_char = 0; - c = getopt_long (argc, argv, "hVi:o:n:wmzrts:", long_options, &option_index); + c = getopt_long (argc, argv, "hVi:o:n:wmzrtbs:", long_options, &option_index); if (c == -1) break; /* Exit from `while (1)' loop. */ @@ -244,7 +248,18 @@ cmdline_parser (int argc, char * const *argv, struct g args_info->watertype_flag = !(args_info->watertype_flag); break; - case 's': /* general selection syntax(now only support select atoms within a specified range). */ + case 'b': /* using base atom type. */ + if (args_info->basetype_given) + { + fprintf (stderr, "%s: `--basetype' (`-b') option given more than once\n", CMDLINE_PARSER_PACKAGE); + clear_args (); + exit (EXIT_FAILURE); + } + args_info->basetype_given = 1; + args_info->basetype_flag = !(args_info->basetype_flag); + break; + + case 's': /* general selection syntax. */ if (args_info->selection_given) { fprintf (stderr, "%s: `--selection' (`-s') option given more than once\n", CMDLINE_PARSER_PACKAGE);